@article{RitschelKuntzZulicke2005,
  author    = {Ritschel, Thomas and Kuntz, Philip J. and Zulicke, Lutz},
  title     = {Structure and dynamics of cationic van-der-Waals clusters : I. Binding and structure of protonated argon clusters},
  year      = {2005},
  abstract  = {The geometric structure and bonding properties of medium-sized ArnH+ clusters (n = 2-35), in which a proton is wrapped up in a number of Ar atoms, are investigated by applying a diatomics-in-molecules (DIM) model with ab-initio input data generated by means of multi-reference configuration-interaction (MRCI) computations. For the smaller complexes, n = 2-7, cross-checking calculations employing the coupled-cluster approach (CCSD) with the same one-electron atomic basis set as for the input data calculations (aug-cc-pVTZ from Dunning), show good agreement thus justifying the extension of the DIM study to larger n. Local minima of the multi-dimensional potential-energy surfaces (PES) are determined by combining a Monte-Carlo sampling followed, for each generated point, by a steepest-descent optimization procedure. For the electronic ground state of the ArnH+ clusters, the global minimum (corresponding to the most stable structure of the cluster) as well as secondary minima are found and analyzed. The structural and energetic data obtained reveal the building-up regularities for the most stable structures and make it possible to formulate a simple increment scheme. The low-lying excited states are also calculated by the DIM approach; they all turn out to be globally repulsive},
  language  = {en}
}
@article{RitschelZuelickeKuntz2004,
  author    = {Ritschel, Thomas and Z{\"u}licke, Lutz and Kuntz, Philip J.},
  title     = {Cationic Van-der-Waals complexes : theoretical study of Ar2H+ structure and stability},
  year      = {2004},
  abstract  = {The electronic and geometric structure, stability and molecular properties of the cationic van-der-Waals complex Ar2H+ in its ground electronic state are studied by means of two ab-initio quantum-chemical approaches: conventional configuration interaction (multi-reference and coupled cluster methods) and a diatomics-in-molecules model with ab-initio input data.},
  language  = {en}
}
@article{VetterRitschelZuelickeetal.2003,
  author    = {Vetter, Reinhard and Ritschel, Thomas and Z{\"u}licke, Lutz and Peterson, Kirk A.},
  title     = {Theoretical Study of the Low-Lying Electronically Excited States of OBrO},
  year      = {2003},
  abstract  = {Motivated by the possible importance of OBrO in atmospheric photochemistry, multireference configuration interaction calculations of the low-lying excited states were carried out to obtain information about the electronic vertical spectrum up to excitation energies of about 6 eV from the ground state, including the transition dipole moments, and about possible photodissociation pathways, based on one-dimensional cuts through the potential energy surfaces for dissociation into BrO + O and Br + O2, respectively. In addition, for probing the angle dependence the bending potentials were also calculated.},
  language  = {en}
}
@article{ZuelickeRagnettiNeumannetal.1996,
  author    = {Z{\"u}licke, Lutz and Ragnetti, Francesca and Neumann, Rainer and Zuhrt, Christian},
  title     = {Ionized Van-der-Waals systems : structure and interactions},
  series = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  volume    = {1996, 01},
  journal   = {Technical Report / Institute of Physical and Theoretical Chemistry, Potsdam},
  publisher = {Univ.},
  address   = {Potsdam},
  pages     = {46 S.},
  year      = {1996},
  language  = {en}
}
@article{VetterZuelickeKochetal.1996,
  author    = {Vetter, Reinhard and Z{\"u}licke, Lutz and Koch, Anette and Dishoeck, Ewine F. van and Peyerimhoff, Sigrid D.},
  title     = {Photodissociation of NH2 : two-dimensional potential energy surfaces for the dissociation into NH and H},
  year      = {1996},
  language  = {en}
}
@article{RagnettiZuhrtZuelicke1996,
  author    = {Ragnetti, Francesca and Zuhrt, Christian and Z{\"u}licke, Lutz},
  title     = {Intramolecular dynamics of the cationic argon trimer},
  year      = {1996},
  language  = {en}
}
@article{ZuelickeRagnettiNeumann1997,
  author    = {Z{\"u}licke, Lutz and Ragnetti, Francesca and Neumann, Rainer},
  title     = {Ionized Van-der-Waals systems : structure and interactions},
  year      = {1997},
  language  = {en}
}
@article{StaikovaPeyerimhoffZuelicke1995,
  author    = {Staikova, Mima and Peyerimhoff, Sigrid D. and Z{\"u}licke, Lutz},
  title     = {Ab-initio investigation of the hyperfine structure in the 12+(12A) and the 12(12A,22A) system of the FCO radical},
  year      = {1995},
  language  = {en}
}
@article{MahapatraVetterZuhrtetal.1997,
  author    = {Mahapatra, Susanta and Vetter, Reinhard and Zuhrt, Christian and Nguyen, Huu Tong and Ritschel, Thomas and Z{\"u}licke, Lutz},
  title     = {Bound states and time-dependent dynamics of the N2H+ molecular ion in its ground electronic state. I. 2D treatment},
  year      = {1997},
  language  = {en}
}
@article{GianturcoKumarVetteretal.1997,
  author    = {Gianturco, Franco A. and Kumar, Sanjay and Vetter, Reinhard and Ritschel, Thomas and Z{\"u}licke, Lutz},
  title     = {Interaction anisotropy and vibrational excitation in proton scattering from N2(1sigma g+)},
  year      = {1997},
  language  = {en}
}